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AURORAFEINCHEMIE-ZINC06744932

 MMsINC code: MMs00480952
Type: Neutral
Formula: C14H28O2S3
SMILES:   S(CCCCC)C1CS(=O)(=O)CC1SCCCCC
InChI:   InChI=1/C14H28O2S3/c1-3-5-7-9-17-13-11-19(15,16)12-14(13)18-10-8-6-4-2/h13-14H,3-12H2,1-2H3/t13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=26.9143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.574 g/mol  logS: -4.95315  SlogP: 3.9988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278233  Sterimol/B1: 2.47754  Sterimol/B2: 2.81156  Sterimol/B3: 3.82124
  Sterimol/B4: 8.69658  Sterimol/L: 20.0805 
 
 Surface and Volume Properties
  Accessible surface: 629.294  Positive charged surface: 424.192  Negative charged surface: 205.102  Volume: 320.125
  Hydrophobic surface: 457.176  Hydrophilic surface: 172.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.